! Pwscf input file created with ciftopw.py ! Compound: LiTa3O8 &control calculation = 'bands' prefix = 'LiTa3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0578675193602081 celldm(2) = 1.0000000000000000 celldm(3) = 0.6788452253734369 celldm(4) = 0.0115936399825409 celldm(5) = 0.0115936399825409 celldm(6) = -0.1994565638427823 nat = 24 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 0.01488769 0.01488769 0.00011717 1.0 0.02977539 0.02977539 0.00023434 1.0 0.04466308 0.04466308 0.00035151 1.0 0.05955078 0.05955078 0.00046868 1.0 0.07443847 0.07443847 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